[Pw_forum] from read_namelists : error # 1

[Axel Kohlmeyer]

On Mon, 5 Jan 2009, Jonas Baltrusaitis wrote:

JB> Not sure why, but program aborts with the following error. The input 
JB> script is below, I was trying to run first test example

jonas,

have you checked the respective FAQ on http://www.quantum-espresso.org/ ?

it is highly likely that your problem is one of those 
mentioned there. my guess would be that your MPI startup 
scheme doesn't replicate redirected input to all nodes.

cheers,
   axel.

p.s.: please honor the policy of this mailing list to
provide your full name and affiliation. thanks. a.

JB> 
JB> #!/bin/bash
JB> #PBS -l nodes=1:ppn=4
JB> #PBS -S /bin/bash
JB> #PBS -j eo
JB> #PBS -e atom-lsda.err
JB> #PBS -V
JB> 
JB> cd $PBS_O_WORKDIR
JB> 
JB> echo "Current working directory is `pwd`"
JB> 
JB> echo "Node file: $PBS_NODEFILE :"
JB> echo "---------------------"
JB> cat $PBS_NODEFILE
JB> echo "---------------------"
JB> 
JB> echo "Starting run at: `date`"
JB> 
JB> export PATH=${PATH}:/share/apps/espresso-4.0.4/bin
JB> 
JB> 
JB> mpiexec -np 4 -machinefile $PBS_NODEFILE /share/apps/espresso-4.0.4/bin/pw.x -npool 8 < atom-lsda
JB> 
JB> 
JB> 
JB> echo "Job finished at: `date`" 
JB> 
JB> Error:
JB> 
JB> Current working directory is /home/jbaltrus/atom-lsda
JB> Node file: /opt/torque/aux//130.address.edu :
JB> ---------------------
JB> compute-0-1
JB> compute-0-1
JB> compute-0-1
JB> compute-0-1
JB> ---------------------
JB> Starting run at: Mon Jan  5 21:44:50 CST 2009
JB> 
JB>      Program PWSCF     v.4.0.4  starts ...
JB>      Today is  5Jan2009 at 21:44:51 
JB> 
JB>      Parallel version (MPI)
JB> 
JB>      Number of processors in use:       4
JB>      K-points division:     npool     =    4
JB> 
JB>      For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
JB> 
JB>      Current dimensions of program pwscf are:
JB>      Max number of different atomic species (ntypx) = 10
JB>      Max number of k-points (npk) =  40000
JB>      Max angular momentum in pseudopotentials (lmaxx) =  3
JB> 
JB>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
JB>      from  read_namelists  : error #         1
JB>       reading namelist control 
JB>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
JB> 
JB>      stopping ...
JB> 
JB> 
JB> 
JB> 
JB>       
JB> _______________________________________________
JB> Pw_forum mailing list
JB> Pw_forum at pwscf.org
JB> http://www.democritos.it/mailman/listinfo/pw_forum
JB> 

-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.